Use este identificador para citar ou linkar para este item: http://repositorio.ufla.br/jspui/handle/1/50747
Título: Computer-assisted improvement of sulfonylureas with antifungal properties and limited herbicidal activity: potential application in forage conservation
Palavras-chave: Antifungal
Herbicide
Silage
Acetohydroxyacid synthase (AHAS)
Quantitative structure−activity relationship (QSAR)
Multivariate image analysis
Docking
Antifúngico
Herbicida
Silagem
Aceto-hidroxiácido sintase
Análise multivariada de imagem
Relação Quantitativa Estrutura-Atividade
Data do documento: Mar-2022
Editor: American Chemical Society
Citação: FARIA, A. C. de et al. Computer-assisted improvement of sulfonylureas with antifungal properties and limited herbicidal activity: potential application in forage conservation. Journal of Agricultural and Food Chemistry, [S.I.], v. 70, p. 3321-3330, 2022. DOI: https://doi.org/10.1021/acs.jafc.1c07352.
Resumo: This work reports studies at the molecular level of a series of modified sulfonylureas to determine the chemophoric sites responsible for their antifungal and herbicidal activities. For forage conservation, high antifungal potency and low phytotoxicity are required. A molecular modeling study based on multivariate image analysis applied to quantitative structure–activity relationship (MIA-QSAR) was performed to model these properties, as well as to guide the design of new agrochemical candidates. As a result, the MIA-QSAR models were reliable, robust, and predictive; for antifungal activity, the averages of the main validation parameters were r2 = 0.936, q2 = 0.741, and r2pred = 0.720, and for herbicidal activity, the model was very predictive (r2pred = 0.981 and r2m = 0.944). From the interpretation of the MIA-plots, 46 novel sulfonylureas with likely improved performance were proposed, from which 9 presented promising calculated selectivity indexes. Docking studies were performed to validate the QSAR predictions and to understand the interaction mode of the proposed ligands with the acetohydroxyacid synthase enzyme.
URI: https://doi.org/10.1021/acs.jafc.1c07352
http://repositorio.ufla.br/jspui/handle/1/50747
Aparece nas coleções:DQI - Artigos publicados em periódicos

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